PUBCHEM-ZINC06483338

MMsINC code: MMs03759715

• Type: Neutral
• Formula: C₄H₁₃N₃O₇P₂
• SMILES: P(O)(O)(=O)N\C(=N/CCOP(OC)(O)=O)\N
• InChI: InChI=1/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)

Potential Energy
Epot(MMFF94)=-132.523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.11 g/mol
• logS: 0.82229
• SlogP: -3.3936
• Reactive groups: 0

Topological Properties

• Globularity: 0.0499257
• Sterimol/B1: 2.41205
• Sterimol/B2: 3.12518
• Sterimol/B3: 3.58482
• Sterimol/B4: 4.98634
• Sterimol/L: 15.1492

Surface and Volume Properties

• Accessible surface: 473.315
• Positive charged surface: 303.735
• Negative charged surface: 169.58
• Volume: 201.375
• Hydrophobic surface: 161.077
• Hydrophilic surface: 312.238

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1